REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1gnz_1_A DATA FIRST_RESID 4 DATA SEQUENCE SVSFTFPNFW SDVEDSIIFQ GDANTTAGTL QLCKTNQYGT PLQWSAGRAL DATA SEQUENCE YSDPVQLWDN KTESVASFYT EFTFFLKITG NGPADGLAFF LAPPDSDVKD DATA SEQUENCE AGEYLGLFNK STATQPSKNQ VVAVEFDTWT NPNFPEPSYR HIGINVNSIV DATA SEQUENCE SVATKRWEDS DIFSGKIATA RISYDGSAEI LTVVLSYPDG SDYILSHSVD DATA SEQUENCE MRQNLPESVR VGISASTGNN QFLTVYILSW RFSSNL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.665 174.600 0.108 0.000 1.055 4 S CA 0.000 58.253 58.200 0.089 0.000 1.107 4 S CB 0.000 63.243 63.200 0.072 0.000 0.593 5 V N 2.720 122.725 119.914 0.152 0.000 2.656 5 V HA 0.931 5.050 4.120 -0.000 0.000 0.307 5 V C -0.379 175.810 176.094 0.158 0.000 1.051 5 V CA -0.457 61.959 62.300 0.194 0.000 0.893 5 V CB 2.040 34.029 31.823 0.277 0.000 0.999 5 V HN 0.512 nan 8.190 nan 0.000 0.426 6 S N 3.874 119.619 115.700 0.074 0.000 2.533 6 S HA 0.921 5.391 4.470 -0.000 0.000 0.271 6 S C -1.171 173.350 174.600 -0.132 0.000 1.143 6 S CA -0.728 57.410 58.200 -0.104 0.000 0.891 6 S CB 2.108 65.239 63.200 -0.114 0.000 1.105 6 S HN 1.216 nan 8.310 nan 0.000 0.468 7 F N -1.570 118.190 119.950 -0.316 0.000 2.668 7 F HA 0.894 5.420 4.527 -0.000 0.000 0.309 7 F C -1.151 174.357 175.800 -0.486 0.000 1.117 7 F CA -0.840 56.855 58.000 -0.509 0.000 0.951 7 F CB 1.380 39.819 39.000 -0.935 0.000 1.323 7 F HN 0.541 nan 8.300 nan 0.000 0.451 8 T N 2.229 116.616 114.554 -0.278 0.000 3.031 8 T HA 0.538 4.887 4.350 -0.000 0.000 0.305 8 T C -1.722 172.793 174.700 -0.308 0.000 0.985 8 T CA -0.227 61.746 62.100 -0.211 0.000 1.008 8 T CB 0.713 69.512 68.868 -0.115 0.000 1.005 8 T HN 0.460 nan 8.240 nan 0.000 0.444 9 F N 4.866 124.862 119.950 0.076 0.000 2.359 9 F HA 0.341 4.868 4.527 -0.000 0.000 0.370 9 F C -1.475 174.245 175.800 -0.133 0.000 1.077 9 F CA -2.534 55.394 58.000 -0.122 0.000 1.136 9 F CB 1.676 40.474 39.000 -0.337 0.000 1.387 9 F HN 0.322 nan 8.300 nan 0.000 0.468 10 P HA -0.126 nan 4.420 nan 0.000 0.222 10 P C -0.548 176.800 177.300 0.081 0.000 1.147 10 P CA 1.237 64.393 63.100 0.094 0.000 0.790 10 P CB 0.522 32.277 31.700 0.092 0.000 0.780 11 N N -2.404 116.272 118.700 -0.040 0.000 3.413 11 N HA 0.093 4.833 4.740 -0.000 0.000 0.273 11 N C -1.478 173.786 175.510 -0.411 0.000 1.458 11 N CA -0.693 52.311 53.050 -0.076 0.000 0.860 11 N CB -0.229 38.374 38.487 0.194 0.000 1.556 11 N HN -0.289 nan 8.380 nan 0.000 0.475 12 F N -0.076 119.845 119.950 -0.048 0.000 2.739 12 F HA 0.462 4.989 4.527 -0.000 0.000 0.345 12 F C -0.038 175.693 175.800 -0.114 0.000 1.373 12 F CA -0.672 57.284 58.000 -0.073 0.000 1.160 12 F CB -0.133 38.795 39.000 -0.121 0.000 1.137 12 F HN 0.480 nan 8.300 nan 0.000 0.524 13 W N 0.036 121.437 121.300 0.168 0.000 2.996 13 W HA 0.335 4.994 4.660 -0.000 0.000 0.270 13 W C 1.744 178.334 176.519 0.118 0.000 1.280 13 W CA 0.503 57.926 57.345 0.130 0.000 1.549 13 W CB -0.481 29.033 29.460 0.091 0.000 1.079 13 W HN 0.149 nan 8.180 nan 0.000 0.629 14 S N 1.414 117.307 115.700 0.321 0.000 2.617 14 S HA -0.023 4.447 4.470 -0.000 0.000 0.255 14 S C 1.359 176.089 174.600 0.215 0.000 1.318 14 S CA 0.661 59.007 58.200 0.243 0.000 0.978 14 S CB 0.123 63.462 63.200 0.233 0.000 0.961 14 S HN 0.202 nan 8.310 nan 0.000 0.582 15 D N -0.442 120.065 120.400 0.178 0.000 2.103 15 D HA -0.133 4.506 4.640 -0.000 0.000 0.190 15 D C 1.476 177.884 176.300 0.179 0.000 0.997 15 D CA 1.942 56.035 54.000 0.155 0.000 0.833 15 D CB -0.808 40.066 40.800 0.123 0.000 0.961 15 D HN 0.717 nan 8.370 nan 0.000 0.447 16 V N 0.265 120.300 119.914 0.202 0.000 0.395 16 V HA -0.380 3.740 4.120 -0.000 0.000 0.091 16 V C 2.140 178.326 176.094 0.153 0.000 2.724 16 V CA 2.645 65.067 62.300 0.202 0.000 3.804 16 V CB -1.903 30.061 31.823 0.233 0.000 1.063 16 V HN 0.534 nan 8.190 nan 0.000 1.117 17 E N -0.058 120.242 120.200 0.167 0.000 2.478 17 E HA 0.077 4.426 4.350 -0.000 0.000 0.198 17 E C 1.434 178.062 176.600 0.047 0.000 1.046 17 E CA 2.591 59.069 56.400 0.129 0.000 0.870 17 E CB -1.261 28.531 29.700 0.154 0.000 0.818 17 E HN 1.033 nan 8.360 nan 0.000 0.527 18 D N 0.905 121.338 120.400 0.054 0.000 2.083 18 D HA -0.154 4.486 4.640 -0.000 0.000 0.199 18 D C 2.414 178.681 176.300 -0.056 0.000 0.980 18 D CA 2.518 56.525 54.000 0.011 0.000 0.851 18 D CB -0.883 39.941 40.800 0.039 0.000 0.997 18 D HN 0.705 nan 8.370 nan 0.000 0.449 19 S N -1.038 114.651 115.700 -0.017 0.000 2.481 19 S HA 0.120 4.590 4.470 -0.000 0.000 0.231 19 S C 0.741 175.201 174.600 -0.234 0.000 0.996 19 S CA 0.264 58.371 58.200 -0.155 0.000 0.942 19 S CB -0.067 63.241 63.200 0.180 0.000 0.768 19 S HN 0.467 nan 8.310 nan 0.000 0.520 20 I N 1.943 122.425 120.570 -0.147 0.000 2.525 20 I HA 0.452 4.621 4.170 -0.000 0.000 0.301 20 I C -0.584 175.305 176.117 -0.379 0.000 0.992 20 I CA -1.134 59.978 61.300 -0.314 0.000 1.162 20 I CB 1.676 39.366 38.000 -0.517 0.000 1.332 20 I HN 0.055 nan 8.210 nan 0.000 0.458 21 I N 5.348 125.665 120.570 -0.421 0.000 2.389 21 I HA 0.392 4.562 4.170 -0.000 0.000 0.288 21 I C -0.442 175.447 176.117 -0.381 0.000 0.999 21 I CA -0.709 60.420 61.300 -0.286 0.000 1.129 21 I CB 1.038 38.936 38.000 -0.171 0.000 1.288 21 I HN 0.234 nan 8.210 nan 0.000 0.444 22 F N 3.856 123.771 119.950 -0.058 0.000 2.410 22 F HA 0.561 5.088 4.527 -0.000 0.000 0.349 22 F C 0.763 176.530 175.800 -0.055 0.000 1.117 22 F CA -0.325 57.635 58.000 -0.068 0.000 1.104 22 F CB 1.115 40.069 39.000 -0.077 0.000 1.122 22 F HN 0.454 nan 8.300 nan 0.000 0.483 23 Q N 1.894 121.762 119.800 0.113 0.000 2.365 23 Q HA 0.625 4.965 4.340 -0.000 0.000 0.269 23 Q C 0.468 176.491 176.000 0.038 0.000 1.061 23 Q CA -0.612 55.222 55.803 0.051 0.000 0.816 23 Q CB 2.427 31.174 28.738 0.015 0.000 1.325 23 Q HN 0.906 nan 8.270 nan 0.000 0.446 24 G N 2.395 111.204 108.800 0.015 0.000 2.552 24 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.265 24 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.265 24 G C 0.043 174.938 174.900 -0.008 0.000 1.234 24 G CA 0.272 45.370 45.100 -0.003 0.000 0.944 24 G HN 0.737 nan 8.290 nan 0.000 0.568 25 D N 1.503 121.887 120.400 -0.026 0.000 2.310 25 D HA 0.304 4.944 4.640 -0.000 0.000 0.212 25 D C 1.861 178.120 176.300 -0.068 0.000 0.965 25 D CA 1.363 55.333 54.000 -0.051 0.000 0.879 25 D CB -0.696 40.067 40.800 -0.061 0.000 0.921 25 D HN 1.092 nan 8.370 nan 0.000 0.510 26 A N 0.871 123.683 122.820 -0.014 0.000 2.608 26 A HA 0.088 4.408 4.320 -0.000 0.000 0.239 26 A C 0.662 178.136 177.584 -0.184 0.000 1.018 26 A CA 0.624 52.692 52.037 0.051 0.000 0.766 26 A CB -0.013 19.166 19.000 0.298 0.000 0.928 26 A HN 0.224 nan 8.150 nan 0.000 0.512 27 N N -0.532 117.929 118.700 -0.399 0.000 3.185 27 N HA 0.362 5.101 4.740 -0.000 0.000 0.238 27 N C -0.785 174.387 175.510 -0.564 0.000 1.451 27 N CA 0.305 52.839 53.050 -0.861 0.000 0.888 27 N CB 1.492 39.691 38.487 -0.480 0.000 1.413 27 N HN 0.839 nan 8.380 nan 0.000 0.511 28 T N -1.275 112.955 114.554 -0.539 0.000 2.922 28 T HA 0.705 5.055 4.350 -0.000 0.000 0.285 28 T C -0.371 174.212 174.700 -0.196 0.000 1.005 28 T CA -0.142 61.799 62.100 -0.265 0.000 1.061 28 T CB 1.133 69.915 68.868 -0.144 0.000 1.007 28 T HN 0.333 nan 8.240 nan 0.000 0.502 29 T N 1.765 116.223 114.554 -0.161 0.000 3.348 29 T HA 0.592 4.942 4.350 -0.000 0.000 0.328 29 T C 0.058 174.631 174.700 -0.211 0.000 0.913 29 T CA 0.102 62.133 62.100 -0.115 0.000 1.043 29 T CB 0.397 69.266 68.868 0.002 0.000 1.021 29 T HN 1.610 nan 8.240 nan 0.000 0.461 30 A N 1.903 124.534 122.820 -0.315 0.000 2.578 30 A HA 0.156 4.476 4.320 -0.000 0.000 0.298 30 A C 1.649 178.382 177.584 -1.417 0.000 1.472 30 A CA 1.283 52.946 52.037 -0.623 0.000 0.734 30 A CB -1.963 16.936 19.000 -0.168 0.000 1.091 30 A HN 2.500 nan 8.150 nan 0.000 0.426 31 G N -1.778 105.892 108.800 -1.883 0.000 2.175 31 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.265 31 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.265 31 G C 0.573 175.190 174.900 -0.471 0.000 0.979 31 G CA 1.408 45.432 45.100 -1.793 0.000 0.663 31 G HN 1.908 nan 8.290 nan 0.000 0.533 32 T N -0.270 114.101 114.554 -0.305 0.000 2.950 32 T HA 0.646 4.996 4.350 -0.000 0.000 0.288 32 T C -0.469 174.134 174.700 -0.161 0.000 1.035 32 T CA -0.481 61.594 62.100 -0.041 0.000 1.028 32 T CB 1.920 70.786 68.868 -0.002 0.000 1.109 32 T HN 0.349 nan 8.240 nan 0.000 0.514 33 L N 2.729 123.776 121.223 -0.292 0.000 2.265 33 L HA 0.464 4.804 4.340 -0.000 0.000 0.289 33 L C -0.250 176.501 176.870 -0.199 0.000 1.033 33 L CA -0.098 54.446 54.840 -0.494 0.000 0.814 33 L CB 1.180 42.711 42.059 -0.881 0.000 1.203 33 L HN 0.561 nan 8.230 nan 0.000 0.423 34 Q N 4.006 123.706 119.800 -0.166 0.000 2.368 34 Q HA 0.336 4.675 4.340 -0.000 0.000 0.263 34 Q C 0.056 175.948 176.000 -0.180 0.000 1.009 34 Q CA -0.395 55.300 55.803 -0.181 0.000 0.818 34 Q CB 1.288 29.943 28.738 -0.138 0.000 1.239 34 Q HN 0.831 nan 8.270 nan 0.000 0.464 35 L N 1.772 122.879 121.223 -0.194 0.000 2.131 35 L HA 0.075 4.415 4.340 -0.000 0.000 0.206 35 L C 0.457 177.251 176.870 -0.127 0.000 1.087 35 L CA 0.395 55.149 54.840 -0.143 0.000 0.767 35 L CB 0.263 42.229 42.059 -0.155 0.000 0.917 35 L HN 0.591 nan 8.230 nan 0.000 0.441 36 C N -1.372 117.835 119.300 -0.155 0.000 2.505 36 C HA 0.450 4.910 4.460 -0.000 0.000 0.358 36 C C 0.441 175.354 174.990 -0.128 0.000 1.226 36 C CA -1.004 57.939 59.018 -0.126 0.000 1.900 36 C CB 2.106 29.769 27.740 -0.127 0.000 2.306 36 C HN 0.021 nan 8.230 nan 0.000 0.512 37 K N 0.377 120.718 120.400 -0.097 0.000 2.095 37 K HA 0.818 5.138 4.320 -0.000 0.000 0.252 37 K C 0.058 176.615 176.600 -0.071 0.000 0.977 37 K CA -0.440 55.798 56.287 -0.083 0.000 0.900 37 K CB 1.739 34.200 32.500 -0.065 0.000 1.060 37 K HN 0.999 nan 8.250 nan 0.000 0.449 38 T N -2.020 112.503 114.554 -0.052 0.000 2.901 38 T HA 0.453 4.803 4.350 -0.000 0.000 0.293 38 T C 0.288 174.977 174.700 -0.019 0.000 1.084 38 T CA -0.991 61.089 62.100 -0.033 0.000 1.008 38 T CB 0.881 69.742 68.868 -0.012 0.000 1.170 38 T HN 0.557 nan 8.240 nan 0.000 0.509 39 N N 0.049 118.743 118.700 -0.010 0.000 2.240 39 N HA 0.067 4.807 4.740 -0.000 0.000 0.250 39 N C 1.748 177.260 175.510 0.003 0.000 1.316 39 N CA 0.148 53.196 53.050 -0.004 0.000 0.894 39 N CB 0.240 38.727 38.487 0.001 0.000 1.101 39 N HN 0.775 nan 8.380 nan 0.000 0.491 40 Q N -2.106 117.698 119.800 0.005 0.000 2.376 40 Q HA -0.026 4.313 4.340 -0.000 0.000 0.206 40 Q C 1.654 177.664 176.000 0.016 0.000 0.921 40 Q CA 1.149 56.958 55.803 0.009 0.000 0.911 40 Q CB -1.494 27.248 28.738 0.006 0.000 1.032 40 Q HN 0.758 nan 8.270 nan 0.000 0.510 41 Y N 0.421 120.731 120.300 0.016 0.000 2.470 41 Y HA 0.589 5.138 4.550 -0.000 0.000 0.302 41 Y C 2.150 178.069 175.900 0.031 0.000 1.194 41 Y CA -0.096 58.018 58.100 0.022 0.000 1.271 41 Y CB -0.915 nan 38.460 nan 0.000 1.092 41 Y HN 0.800 nan 8.280 nan 0.000 0.513 42 G N -0.201 108.618 108.800 0.032 0.000 2.186 42 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.266 42 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.266 42 G C 0.359 175.285 174.900 0.043 0.000 0.982 42 G CA 0.712 45.840 45.100 0.047 0.000 0.670 42 G HN 0.803 nan 8.290 nan 0.000 0.533 43 T N 2.648 117.217 114.554 0.025 0.000 2.851 43 T HA 0.455 4.805 4.350 -0.000 0.000 0.298 43 T C -2.143 172.547 174.700 -0.017 0.000 0.977 43 T CA -0.540 61.566 62.100 0.011 0.000 1.126 43 T CB 1.574 70.443 68.868 0.002 0.000 0.916 43 T HN 0.059 nan 8.240 nan 0.000 0.529 44 P HA 0.150 nan 4.420 nan 0.000 0.267 44 P C -0.182 177.061 177.300 -0.095 0.000 1.209 44 P CA -0.227 62.830 63.100 -0.072 0.000 0.763 44 P CB 0.320 31.968 31.700 -0.086 0.000 0.816 45 L N 3.022 124.195 121.223 -0.084 0.000 2.467 45 L HA 0.087 4.427 4.340 -0.000 0.000 0.270 45 L C 1.226 178.028 176.870 -0.113 0.000 1.205 45 L CA -0.033 54.761 54.840 -0.076 0.000 0.828 45 L CB 0.023 42.053 42.059 -0.048 0.000 1.101 45 L HN 0.352 nan 8.230 nan 0.000 0.479 46 Q N 1.113 120.852 119.800 -0.102 0.000 2.306 46 Q HA 0.050 4.390 4.340 -0.000 0.000 0.241 46 Q C -0.942 175.020 176.000 -0.065 0.000 0.948 46 Q CA -0.381 55.310 55.803 -0.186 0.000 0.886 46 Q CB 0.549 29.207 28.738 -0.133 0.000 1.227 46 Q HN 0.489 nan 8.270 nan 0.000 0.457 47 W N 0.481 121.743 121.300 -0.064 0.000 6.905 47 W HA -0.232 4.427 4.660 -0.000 0.000 0.419 47 W C -0.440 176.051 176.519 -0.047 0.000 1.653 47 W CA 0.033 57.347 57.345 -0.052 0.000 1.131 47 W CB -1.679 27.756 29.460 -0.042 0.000 2.876 47 W HN 0.246 nan 8.180 nan 0.000 1.563 48 S N 0.219 115.940 115.700 0.036 0.000 2.568 48 S HA 0.954 5.424 4.470 -0.000 0.000 0.302 48 S C 0.072 174.672 174.600 -0.000 0.000 1.082 48 S CA -0.371 57.840 58.200 0.017 0.000 1.009 48 S CB 2.054 65.234 63.200 -0.033 0.000 1.069 48 S HN 0.480 nan 8.310 nan 0.000 0.500 49 A N 0.797 123.615 122.820 -0.004 0.000 2.475 49 A HA 0.927 5.247 4.320 -0.000 0.000 0.301 49 A C -0.365 177.196 177.584 -0.038 0.000 1.059 49 A CA -0.622 51.402 52.037 -0.021 0.000 0.710 49 A CB 1.711 20.709 19.000 -0.004 0.000 1.288 49 A HN 1.071 nan 8.150 nan 0.000 0.408 50 G N 0.706 109.472 108.800 -0.056 0.000 2.733 50 G HA2 0.659 4.619 3.960 -0.000 0.000 0.297 50 G HA3 0.659 4.619 3.960 -0.000 0.000 0.297 50 G C -1.373 173.495 174.900 -0.054 0.000 1.422 50 G CA -0.726 44.346 45.100 -0.046 0.000 0.942 50 G HN 0.764 nan 8.290 nan 0.000 0.510 51 R N 0.010 120.497 120.500 -0.020 0.000 2.584 51 R HA 0.711 5.051 4.340 -0.000 0.000 0.276 51 R C -0.972 175.309 176.300 -0.031 0.000 1.046 51 R CA -0.929 55.163 56.100 -0.012 0.000 0.906 51 R CB 2.636 32.953 30.300 0.028 0.000 1.215 51 R HN 0.761 nan 8.270 nan 0.000 0.449 52 A N 4.108 126.854 122.820 -0.122 0.000 2.287 52 A HA 0.637 4.957 4.320 -0.000 0.000 0.317 52 A C -0.660 176.807 177.584 -0.195 0.000 1.220 52 A CA -0.643 51.223 52.037 -0.285 0.000 0.835 52 A CB 0.672 19.427 19.000 -0.408 0.000 1.180 52 A HN 0.566 nan 8.150 nan 0.000 0.500 53 L N 1.898 123.015 121.223 -0.178 0.000 2.334 53 L HA 0.382 4.722 4.340 -0.000 0.000 0.276 53 L C -0.635 176.202 176.870 -0.055 0.000 1.014 53 L CA -0.939 53.849 54.840 -0.086 0.000 0.815 53 L CB 1.609 43.607 42.059 -0.102 0.000 1.268 53 L HN 0.761 nan 8.230 nan 0.000 0.428 54 Y N 1.194 121.412 120.300 -0.138 0.000 2.402 54 Y HA -0.023 4.527 4.550 -0.000 0.000 0.333 54 Y C 1.559 177.330 175.900 -0.215 0.000 1.076 54 Y CA -0.216 57.704 58.100 -0.299 0.000 1.299 54 Y CB 1.387 39.502 38.460 -0.576 0.000 1.197 54 Y HN 0.738 nan 8.280 nan 0.000 0.517 55 S N 1.652 116.941 115.700 -0.685 0.000 2.469 55 S HA -0.085 4.385 4.470 -0.000 0.000 0.238 55 S C -0.078 174.282 174.600 -0.400 0.000 0.998 55 S CA 0.835 58.751 58.200 -0.475 0.000 0.957 55 S CB -0.206 62.745 63.200 -0.415 0.000 0.764 55 S HN 0.656 nan 8.310 nan 0.000 0.514 56 D N 3.259 123.354 120.400 -0.507 0.000 2.280 56 D HA 0.428 5.068 4.640 -0.000 0.000 0.236 56 D C -2.773 173.537 176.300 0.017 0.000 1.082 56 D CA -1.821 52.086 54.000 -0.155 0.000 0.834 56 D CB 1.491 42.275 40.800 -0.026 0.000 1.100 56 D HN 0.161 nan 8.370 nan 0.000 0.486 57 P HA 0.025 nan 4.420 nan 0.000 0.269 57 P C -0.500 176.830 177.300 0.051 0.000 1.209 57 P CA -0.234 62.870 63.100 0.007 0.000 0.776 57 P CB 0.827 32.520 31.700 -0.012 0.000 0.876 58 V N 3.595 123.536 119.914 0.046 0.000 2.495 58 V HA 0.184 4.303 4.120 -0.000 0.000 0.298 58 V C 0.156 176.300 176.094 0.084 0.000 1.031 58 V CA -0.668 61.687 62.300 0.091 0.000 0.871 58 V CB 1.619 33.505 31.823 0.106 0.000 0.988 58 V HN 0.410 nan 8.190 nan 0.000 0.432 59 Q N 3.704 123.561 119.800 0.094 0.000 2.324 59 Q HA 0.274 4.613 4.340 -0.000 0.000 0.257 59 Q C 0.718 176.814 176.000 0.160 0.000 1.080 59 Q CA 0.176 56.024 55.803 0.075 0.000 0.907 59 Q CB 1.324 30.096 28.738 0.057 0.000 1.274 59 Q HN 0.709 nan 8.270 nan 0.000 0.434 60 L N 3.305 124.652 121.223 0.205 0.000 2.102 60 L HA 0.049 4.388 4.340 -0.000 0.000 0.202 60 L C 0.359 177.528 176.870 0.498 0.000 1.076 60 L CA 0.808 55.880 54.840 0.387 0.000 0.761 60 L CB 0.235 42.592 42.059 0.496 0.000 0.921 60 L HN 0.580 nan 8.230 nan 0.000 0.444 61 W N -0.338 121.035 121.300 0.122 0.000 3.042 61 W HA 0.425 5.085 4.660 -0.000 0.000 0.342 61 W C -1.777 174.791 176.519 0.082 0.000 1.240 61 W CA -1.311 56.100 57.345 0.109 0.000 1.166 61 W CB 0.221 29.745 29.460 0.108 0.000 1.469 61 W HN -0.059 nan 8.180 nan 0.000 0.579 62 D N -0.801 119.709 120.400 0.183 0.000 2.620 62 D HA 0.213 4.853 4.640 -0.000 0.000 0.252 62 D C 0.741 177.084 176.300 0.071 0.000 1.207 62 D CA -0.014 53.973 54.000 -0.021 0.000 0.884 62 D CB 0.718 41.531 40.800 0.022 0.000 1.262 62 D HN 0.584 nan 8.370 nan 0.000 0.552 63 N N 2.753 121.404 118.700 -0.083 0.000 2.023 63 N HA -0.336 4.403 4.740 -0.000 0.000 0.200 63 N C 1.905 177.477 175.510 0.103 0.000 1.048 63 N CA 3.732 56.823 53.050 0.069 0.000 0.872 63 N CB -1.061 37.401 38.487 -0.042 0.000 1.070 63 N HN 0.736 nan 8.380 nan 0.000 0.441 64 K N -0.831 119.594 120.400 0.042 0.000 1.983 64 K HA 0.128 4.448 4.320 -0.000 0.000 0.225 64 K C 2.821 179.456 176.600 0.059 0.000 1.030 64 K CA 2.750 59.064 56.287 0.045 0.000 1.027 64 K CB -2.033 30.478 32.500 0.019 0.000 0.757 64 K HN 1.070 nan 8.250 nan 0.000 0.444 65 T N 0.351 114.934 114.554 0.047 0.000 3.070 65 T HA 0.295 4.645 4.350 -0.000 0.000 0.270 65 T C 1.005 175.750 174.700 0.076 0.000 1.175 65 T CA 2.152 64.283 62.100 0.052 0.000 1.073 65 T CB -1.910 66.983 68.868 0.042 0.000 0.840 65 T HN 1.576 nan 8.240 nan 0.000 0.576 66 E N -0.848 119.415 120.200 0.105 0.000 0.704 66 E HA 0.322 4.672 4.350 -0.000 0.000 0.351 66 E C 0.270 176.951 176.600 0.136 0.000 0.925 66 E CA 1.083 57.570 56.400 0.145 0.000 1.318 66 E CB -2.340 27.438 29.700 0.129 0.000 0.430 66 E HN 2.261 nan 8.360 nan 0.000 0.355 67 S N -0.272 115.534 115.700 0.177 0.000 2.614 67 S HA 0.667 5.136 4.470 -0.000 0.000 0.280 67 S C -0.414 174.318 174.600 0.220 0.000 1.111 67 S CA -0.043 58.248 58.200 0.152 0.000 0.847 67 S CB 1.075 64.338 63.200 0.106 0.000 1.079 67 S HN 1.552 nan 8.310 nan 0.000 0.452 68 V N 2.481 122.515 119.914 0.200 0.000 2.394 68 V HA 0.748 4.868 4.120 -0.000 0.000 0.282 68 V C 1.053 177.309 176.094 0.270 0.000 1.031 68 V CA -0.273 62.198 62.300 0.284 0.000 0.881 68 V CB 0.653 32.646 31.823 0.283 0.000 0.982 68 V HN 1.612 nan 8.190 nan 0.000 0.451 69 A N 4.456 127.477 122.820 0.334 0.000 2.536 69 A HA 0.396 4.716 4.320 -0.000 0.000 0.234 69 A C 0.587 178.376 177.584 0.341 0.000 1.076 69 A CA 0.290 52.515 52.037 0.314 0.000 0.769 69 A CB 0.080 19.295 19.000 0.359 0.000 1.020 69 A HN 0.784 nan 8.150 nan 0.000 0.508 70 S N -0.256 115.577 115.700 0.222 0.000 2.532 70 S HA 0.815 5.285 4.470 -0.000 0.000 0.301 70 S C -0.738 173.980 174.600 0.197 0.000 1.083 70 S CA -0.242 58.011 58.200 0.088 0.000 1.025 70 S CB 0.946 64.120 63.200 -0.042 0.000 1.056 70 S HN 0.934 nan 8.310 nan 0.000 0.494 71 F N 0.301 120.308 119.950 0.095 0.000 2.686 71 F HA 0.762 5.289 4.527 -0.000 0.000 0.311 71 F C -1.752 174.022 175.800 -0.043 0.000 1.128 71 F CA -1.326 56.630 58.000 -0.074 0.000 0.946 71 F CB 0.978 39.888 39.000 -0.150 0.000 1.336 71 F HN 0.516 nan 8.300 nan 0.000 0.457 72 Y N 0.607 120.841 120.300 -0.110 0.000 2.477 72 Y HA 0.702 5.252 4.550 -0.000 0.000 0.347 72 Y C -1.096 174.692 175.900 -0.187 0.000 0.981 72 Y CA -0.674 57.351 58.100 -0.124 0.000 1.033 72 Y CB 2.320 40.684 38.460 -0.160 0.000 1.245 72 Y HN 1.029 nan 8.280 nan 0.000 0.455 73 T N 5.029 119.068 114.554 -0.859 0.000 2.916 73 T HA 0.459 4.809 4.350 -0.000 0.000 0.305 73 T C -1.975 172.335 174.700 -0.651 0.000 1.119 73 T CA -0.556 61.228 62.100 -0.527 0.000 1.008 73 T CB 1.352 70.101 68.868 -0.198 0.000 1.129 73 T HN 0.797 nan 8.240 nan 0.000 0.480 74 E N 2.729 122.821 120.200 -0.179 0.000 2.331 74 E HA 0.671 5.020 4.350 -0.000 0.000 0.275 74 E C -1.660 175.162 176.600 0.370 0.000 0.895 74 E CA -0.850 55.507 56.400 -0.071 0.000 0.753 74 E CB 1.383 31.073 29.700 -0.018 0.000 1.216 74 E HN 0.569 nan 8.360 nan 0.000 0.434 75 F N -0.351 119.714 119.950 0.193 0.000 2.678 75 F HA 0.581 5.108 4.527 -0.000 0.000 0.308 75 F C -1.059 174.833 175.800 0.154 0.000 1.118 75 F CA -0.911 57.247 58.000 0.263 0.000 0.959 75 F CB 1.240 40.385 39.000 0.243 0.000 1.305 75 F HN 0.238 nan 8.300 nan 0.000 0.443 76 T N 0.369 115.135 114.554 0.352 0.000 2.885 76 T HA 0.872 5.221 4.350 -0.000 0.000 0.285 76 T C -1.011 173.896 174.700 0.345 0.000 1.019 76 T CA -0.624 61.564 62.100 0.146 0.000 1.010 76 T CB 1.976 70.902 68.868 0.096 0.000 1.022 76 T HN 1.153 nan 8.240 nan 0.000 0.466 77 F N -0.251 119.770 119.950 0.119 0.000 2.685 77 F HA 0.868 5.395 4.527 -0.000 0.000 0.315 77 F C -1.969 173.956 175.800 0.208 0.000 1.126 77 F CA -2.097 56.007 58.000 0.174 0.000 0.950 77 F CB 1.505 40.581 39.000 0.127 0.000 1.360 77 F HN 0.663 nan 8.300 nan 0.000 0.469 78 F N 2.381 122.575 119.950 0.405 0.000 2.547 78 F HA 0.714 5.240 4.527 -0.000 0.000 0.316 78 F C -1.830 174.213 175.800 0.405 0.000 1.121 78 F CA -1.081 57.096 58.000 0.296 0.000 0.911 78 F CB 1.770 40.898 39.000 0.213 0.000 1.179 78 F HN 0.472 nan 8.300 nan 0.000 0.443 79 L N 5.330 126.415 121.223 -0.230 0.000 2.272 79 L HA 0.301 4.641 4.340 -0.000 0.000 0.284 79 L C -0.211 176.537 176.870 -0.203 0.000 1.045 79 L CA -0.482 54.307 54.840 -0.085 0.000 0.842 79 L CB 0.818 42.827 42.059 -0.084 0.000 1.224 79 L HN 0.464 nan 8.230 nan 0.000 0.430 80 K N 5.838 126.383 120.400 0.242 0.000 2.183 80 K HA 0.482 4.802 4.320 -0.000 0.000 0.272 80 K C -0.311 176.428 176.600 0.232 0.000 1.113 80 K CA -0.085 56.456 56.287 0.423 0.000 0.949 80 K CB -0.850 32.050 32.500 0.666 0.000 1.365 80 K HN 0.522 nan 8.250 nan 0.000 0.420 81 I N 3.767 124.441 120.570 0.172 0.000 2.377 81 I HA 0.299 4.469 4.170 -0.000 0.000 0.293 81 I C 1.616 177.846 176.117 0.189 0.000 0.987 81 I CA -0.586 60.824 61.300 0.182 0.000 1.185 81 I CB 2.289 40.410 38.000 0.201 0.000 1.341 81 I HN 0.774 nan 8.210 nan 0.000 0.455 82 T N 1.560 116.228 114.554 0.190 0.000 3.480 82 T HA 0.255 4.605 4.350 -0.000 0.000 0.229 82 T C 1.173 175.861 174.700 -0.020 0.000 0.944 82 T CA 0.444 62.621 62.100 0.127 0.000 1.388 82 T CB -0.634 68.346 68.868 0.186 0.000 1.180 82 T HN 0.564 nan 8.240 nan 0.000 0.414 83 G N 0.321 109.025 108.800 -0.160 0.000 2.441 83 G HA2 0.129 4.089 3.960 -0.000 0.000 0.258 83 G HA3 0.129 4.089 3.960 -0.000 0.000 0.258 83 G C 0.615 175.107 174.900 -0.681 0.000 1.487 83 G CA 0.164 44.695 45.100 -0.948 0.000 1.058 83 G HN 0.542 nan 8.290 nan 0.000 0.552 84 N N -1.217 116.967 118.700 -0.860 0.000 2.177 84 N HA 0.227 4.966 4.740 -0.000 0.000 0.218 84 N C 1.063 176.555 175.510 -0.030 0.000 1.182 84 N CA 0.529 53.382 53.050 -0.330 0.000 0.882 84 N CB 0.736 39.030 38.487 -0.320 0.000 1.052 84 N HN 0.762 nan 8.380 nan 0.000 0.519 85 G N 1.763 110.639 108.800 0.127 0.000 4.486 85 G HA2 0.314 4.274 3.960 -0.000 0.000 0.306 85 G HA3 0.314 4.274 3.960 -0.000 0.000 0.306 85 G C -2.545 172.587 174.900 0.388 0.000 1.331 85 G CA -0.892 44.448 45.100 0.400 0.000 1.113 85 G HN 0.348 nan 8.290 nan 0.000 0.594 86 P HA 0.331 nan 4.420 nan 0.000 0.264 86 P C -0.276 177.069 177.300 0.076 0.000 1.193 86 P CA 0.419 63.607 63.100 0.147 0.000 0.763 86 P CB 1.584 33.284 31.700 -0.001 0.000 0.810 87 A N 2.954 125.795 122.820 0.035 0.000 2.594 87 A HA 0.351 4.671 4.320 -0.000 0.000 0.296 87 A C 0.135 177.701 177.584 -0.030 0.000 1.056 87 A CA -0.570 51.487 52.037 0.033 0.000 0.693 87 A CB 0.841 19.845 19.000 0.007 0.000 1.278 87 A HN 0.450 nan 8.150 nan 0.000 0.408 88 D N 0.419 120.824 120.400 0.009 0.000 2.380 88 D HA 0.387 5.027 4.640 -0.000 0.000 0.212 88 D C 1.122 177.516 176.300 0.156 0.000 1.021 88 D CA 1.648 55.757 54.000 0.180 0.000 0.884 88 D CB 1.126 42.050 40.800 0.206 0.000 1.001 88 D HN 1.355 nan 8.370 nan 0.000 0.506 89 G N 1.029 109.864 108.800 0.059 0.000 2.250 89 G HA2 0.086 4.046 3.960 -0.000 0.000 0.196 89 G HA3 0.086 4.046 3.960 -0.000 0.000 0.196 89 G C -1.578 173.313 174.900 -0.014 0.000 1.308 89 G CA -0.191 44.931 45.100 0.035 0.000 1.207 89 G HN 0.168 nan 8.290 nan 0.000 0.505 90 L N -2.249 118.968 121.223 -0.009 0.000 2.630 90 L HA 1.061 5.400 4.340 -0.000 0.000 0.258 90 L C -0.253 176.693 176.870 0.126 0.000 1.072 90 L CA -0.661 54.152 54.840 -0.044 0.000 0.885 90 L CB 0.780 42.696 42.059 -0.239 0.000 1.502 90 L HN 2.606 nan 8.230 nan 0.000 0.406 91 A N 0.331 123.216 122.820 0.108 0.000 2.604 91 A HA 0.763 5.083 4.320 -0.000 0.000 0.295 91 A C -1.921 175.817 177.584 0.257 0.000 1.067 91 A CA -0.397 51.784 52.037 0.240 0.000 0.683 91 A CB 1.593 20.665 19.000 0.121 0.000 1.281 91 A HN 0.818 nan 8.150 nan 0.000 0.407 92 F N 2.256 122.367 119.950 0.268 0.000 2.422 92 F HA 0.848 5.375 4.527 -0.000 0.000 0.333 92 F C -0.782 175.217 175.800 0.332 0.000 1.095 92 F CA -1.176 56.947 58.000 0.204 0.000 1.038 92 F CB 1.091 40.314 39.000 0.372 0.000 1.156 92 F HN 0.734 nan 8.300 nan 0.000 0.483 93 F N 3.841 123.232 119.950 -0.933 0.000 2.741 93 F HA 0.781 5.308 4.527 -0.000 0.000 0.313 93 F C -2.614 172.805 175.800 -0.634 0.000 1.153 93 F CA -1.706 55.948 58.000 -0.577 0.000 0.931 93 F CB 0.821 39.633 39.000 -0.312 0.000 1.335 93 F HN 0.306 nan 8.300 nan 0.000 0.460 94 L N 2.108 123.158 121.223 -0.288 0.000 2.381 94 L HA 0.997 5.337 4.340 -0.000 0.000 0.268 94 L C -0.262 176.606 176.870 -0.002 0.000 0.997 94 L CA -0.565 54.110 54.840 -0.275 0.000 0.818 94 L CB 1.631 43.601 42.059 -0.148 0.000 1.310 94 L HN 1.188 nan 8.230 nan 0.000 0.416 95 A N 2.481 125.289 122.820 -0.020 0.000 2.599 95 A HA 0.930 5.250 4.320 -0.000 0.000 0.290 95 A C -2.989 174.613 177.584 0.031 0.000 1.101 95 A CA -1.456 50.625 52.037 0.073 0.000 0.674 95 A CB 1.273 20.388 19.000 0.191 0.000 1.277 95 A HN 0.440 nan 8.150 nan 0.000 0.419 96 P HA 0.208 nan 4.420 nan 0.000 0.268 96 P C -2.004 175.300 177.300 0.006 0.000 1.208 96 P CA -0.689 62.428 63.100 0.028 0.000 0.777 96 P CB 0.235 31.954 31.700 0.033 0.000 0.875 97 P HA -0.163 nan 4.420 nan 0.000 0.217 97 P C 0.809 178.096 177.300 -0.021 0.000 1.148 97 P CA 2.207 65.292 63.100 -0.024 0.000 0.828 97 P CB -0.536 31.148 31.700 -0.027 0.000 0.783 98 D N -1.256 119.138 120.400 -0.010 0.000 2.342 98 D HA 0.132 4.772 4.640 -0.000 0.000 0.221 98 D C 0.723 177.021 176.300 -0.004 0.000 1.101 98 D CA -0.115 53.879 54.000 -0.010 0.000 0.837 98 D CB -0.395 40.399 40.800 -0.010 0.000 0.938 98 D HN 0.103 nan 8.370 nan 0.000 0.508 99 S N 0.548 116.252 115.700 0.007 0.000 2.560 99 S HA 0.306 4.776 4.470 -0.000 0.000 0.284 99 S C -0.733 173.870 174.600 0.005 0.000 1.327 99 S CA -0.260 57.947 58.200 0.011 0.000 1.055 99 S CB 0.570 63.794 63.200 0.041 0.000 0.868 99 S HN 0.434 nan 8.310 nan 0.000 0.506 100 D N 1.885 122.275 120.400 -0.016 0.000 2.374 100 D HA 0.244 4.884 4.640 -0.000 0.000 0.239 100 D C -0.238 176.030 176.300 -0.053 0.000 0.991 100 D CA -0.490 53.495 54.000 -0.024 0.000 0.960 100 D CB 1.646 42.431 40.800 -0.024 0.000 1.284 100 D HN 0.440 nan 8.370 nan 0.000 0.512 101 V N 1.410 121.293 119.914 -0.052 0.000 2.788 101 V HA -0.029 4.091 4.120 -0.000 0.000 0.307 101 V C 0.217 176.262 176.094 -0.081 0.000 1.069 101 V CA 0.629 62.881 62.300 -0.081 0.000 1.173 101 V CB 0.341 32.130 31.823 -0.056 0.000 0.925 101 V HN 0.418 nan 8.190 nan 0.000 0.492 102 K N 3.432 123.770 120.400 -0.103 0.000 2.264 102 K HA 0.427 4.747 4.320 -0.000 0.000 0.272 102 K C 0.185 176.764 176.600 -0.035 0.000 1.003 102 K CA 0.279 56.520 56.287 -0.077 0.000 1.266 102 K CB -0.331 32.111 32.500 -0.098 0.000 1.820 102 K HN 0.830 nan 8.250 nan 0.000 0.818 103 D N 0.108 120.497 120.400 -0.018 0.000 2.382 103 D HA 0.447 5.087 4.640 -0.000 0.000 0.240 103 D C 0.427 176.829 176.300 0.170 0.000 1.146 103 D CA 0.385 54.409 54.000 0.040 0.000 0.897 103 D CB 0.482 41.229 40.800 -0.088 0.000 1.197 103 D HN 0.502 nan 8.370 nan 0.000 0.432 104 A N -0.036 122.912 122.820 0.213 0.000 2.710 104 A HA 0.914 5.234 4.320 -0.000 0.000 0.253 104 A C 1.739 179.507 177.584 0.307 0.000 1.658 104 A CA 0.770 52.944 52.037 0.227 0.000 0.851 104 A CB -0.404 18.755 19.000 0.266 0.000 1.658 104 A HN 2.491 nan 8.150 nan 0.000 0.585 105 G N -1.391 107.529 108.800 0.199 0.000 2.601 105 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.261 105 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.261 105 G C 0.080 174.802 174.900 -0.297 0.000 1.289 105 G CA 0.663 45.774 45.100 0.018 0.000 0.920 105 G HN 0.890 nan 8.290 nan 0.000 0.571 106 E N 0.144 119.837 120.200 -0.845 0.000 2.527 106 E HA 0.119 4.468 4.350 -0.000 0.000 0.204 106 E C 1.349 177.414 176.600 -0.891 0.000 1.132 106 E CA 0.960 56.448 56.400 -1.519 0.000 0.905 106 E CB -0.214 27.607 29.700 -3.132 0.000 0.875 106 E HN 0.544 nan 8.360 nan 0.000 0.548 107 Y N -0.446 119.824 120.300 -0.050 0.000 2.482 107 Y HA 0.247 4.796 4.550 -0.000 0.000 0.270 107 Y C 0.720 176.708 175.900 0.147 0.000 1.152 107 Y CA -0.364 57.852 58.100 0.193 0.000 1.292 107 Y CB 0.068 38.635 38.460 0.177 0.000 1.070 107 Y HN -0.080 nan 8.280 nan 0.000 0.528 108 L N 0.094 121.403 121.223 0.143 0.000 3.858 108 L HA -0.340 4.000 4.340 -0.000 0.000 0.425 108 L C 1.404 178.238 176.870 -0.060 0.000 1.177 108 L CA 0.837 55.712 54.840 0.058 0.000 0.943 108 L CB -1.999 40.116 42.059 0.093 0.000 1.861 108 L HN 0.539 nan 8.230 nan 0.000 0.985 109 G N -0.988 107.803 108.800 -0.014 0.000 2.187 109 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.261 109 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.261 109 G C 0.668 175.406 174.900 -0.271 0.000 1.000 109 G CA 0.682 45.718 45.100 -0.106 0.000 0.718 109 G HN 0.497 nan 8.290 nan 0.000 0.519 110 L N -2.517 118.513 121.223 -0.322 0.000 2.609 110 L HA 0.490 4.829 4.340 -0.000 0.000 0.230 110 L C 0.628 177.066 176.870 -0.721 0.000 1.064 110 L CA 0.093 54.525 54.840 -0.679 0.000 0.873 110 L CB 0.212 41.706 42.059 -0.942 0.000 1.139 110 L HN 0.134 nan 8.230 nan 0.000 0.490 111 F N -0.829 119.131 119.950 0.015 0.000 2.593 111 F HA 0.379 4.906 4.527 -0.000 0.000 0.320 111 F C -0.007 175.716 175.800 -0.129 0.000 1.060 111 F CA -1.061 56.947 58.000 0.013 0.000 0.940 111 F CB 1.107 40.209 39.000 0.170 0.000 1.268 111 F HN -0.246 nan 8.300 nan 0.000 0.475 112 N N -0.148 118.547 118.700 -0.008 0.000 2.482 112 N HA 0.469 5.208 4.740 -0.000 0.000 0.279 112 N C 0.978 176.169 175.510 -0.531 0.000 1.182 112 N CA -0.014 52.890 53.050 -0.244 0.000 0.969 112 N CB 1.089 39.495 38.487 -0.135 0.000 1.201 112 N HN 0.672 nan 8.380 nan 0.000 0.523 113 K N -0.111 119.896 120.400 -0.655 0.000 2.063 113 K HA -0.144 4.176 4.320 -0.000 0.000 0.208 113 K C 1.960 178.405 176.600 -0.259 0.000 1.048 113 K CA 2.174 58.075 56.287 -0.644 0.000 0.928 113 K CB -1.352 30.943 32.500 -0.343 0.000 0.713 113 K HN 0.668 nan 8.250 nan 0.000 0.442 114 S N 0.255 115.846 115.700 -0.180 0.000 2.406 114 S HA -0.094 4.376 4.470 -0.000 0.000 0.224 114 S C 1.987 176.538 174.600 -0.081 0.000 1.030 114 S CA 1.495 59.632 58.200 -0.104 0.000 0.958 114 S CB -0.394 62.755 63.200 -0.084 0.000 0.811 114 S HN 0.714 nan 8.310 nan 0.000 0.489 115 T N -1.487 113.023 114.554 -0.073 0.000 3.176 115 T HA 0.676 5.026 4.350 -0.000 0.000 0.263 115 T C 1.525 176.201 174.700 -0.040 0.000 1.021 115 T CA 0.197 62.272 62.100 -0.041 0.000 0.905 115 T CB 0.328 69.189 68.868 -0.011 0.000 1.057 115 T HN 0.416 nan 8.240 nan 0.000 0.558 116 A N 2.502 125.276 122.820 -0.077 0.000 1.986 116 A HA -0.094 4.226 4.320 -0.000 0.000 0.220 116 A C 2.523 179.935 177.584 -0.287 0.000 1.171 116 A CA 2.079 54.009 52.037 -0.179 0.000 0.640 116 A CB -1.172 17.785 19.000 -0.072 0.000 0.811 116 A HN 0.706 nan 8.150 nan 0.000 0.451 117 T N -3.008 111.436 114.554 -0.184 0.000 3.086 117 T HA 0.203 4.553 4.350 -0.000 0.000 0.250 117 T C 0.528 175.168 174.700 -0.099 0.000 1.074 117 T CA 0.037 62.037 62.100 -0.167 0.000 0.988 117 T CB -0.098 68.678 68.868 -0.152 0.000 0.988 117 T HN 0.512 nan 8.240 nan 0.000 0.530 118 Q N 2.732 122.492 119.800 -0.067 0.000 2.503 118 Q HA 0.256 4.596 4.340 -0.000 0.000 0.227 118 Q C -1.713 174.285 176.000 -0.003 0.000 1.109 118 Q CA -2.437 53.347 55.803 -0.031 0.000 0.922 118 Q CB 1.458 30.182 28.738 -0.023 0.000 1.249 118 Q HN 0.255 nan 8.270 nan 0.000 0.530 119 P HA -0.288 nan 4.420 nan 0.000 0.217 119 P C 1.069 178.395 177.300 0.042 0.000 1.148 119 P CA 1.630 64.749 63.100 0.031 0.000 0.828 119 P CB 0.279 31.991 31.700 0.020 0.000 0.783 120 S N -0.536 115.180 115.700 0.027 0.000 2.399 120 S HA -0.075 4.394 4.470 -0.000 0.000 0.231 120 S C 1.659 176.280 174.600 0.035 0.000 1.022 120 S CA 0.897 59.115 58.200 0.029 0.000 0.983 120 S CB -0.981 62.230 63.200 0.018 0.000 0.803 120 S HN 0.046 nan 8.310 nan 0.000 0.480 121 K N 2.023 122.444 120.400 0.034 0.000 2.708 121 K HA 0.392 4.712 4.320 -0.000 0.000 0.219 121 K C -0.419 176.218 176.600 0.061 0.000 1.068 121 K CA -0.295 56.014 56.287 0.037 0.000 1.212 121 K CB -0.865 31.648 32.500 0.021 0.000 0.978 121 K HN 0.525 nan 8.250 nan 0.000 0.475 122 N N 0.449 119.198 118.700 0.081 0.000 2.329 122 N HA 0.289 5.029 4.740 -0.000 0.000 0.282 122 N C -1.039 174.527 175.510 0.093 0.000 1.198 122 N CA -0.618 52.500 53.050 0.113 0.000 0.790 122 N CB 1.997 40.613 38.487 0.215 0.000 1.579 122 N HN 0.011 nan 8.380 nan 0.000 0.475 123 Q N 1.253 121.097 119.800 0.073 0.000 3.075 123 Q HA 0.334 4.674 4.340 -0.000 0.000 0.318 123 Q C -1.358 174.673 176.000 0.052 0.000 0.907 123 Q CA -0.217 55.626 55.803 0.066 0.000 0.882 123 Q CB 1.535 30.306 28.738 0.055 0.000 1.386 123 Q HN 0.357 nan 8.270 nan 0.000 0.408 124 V N 0.115 120.069 119.914 0.066 0.000 2.823 124 V HA 0.434 4.554 4.120 -0.000 0.000 0.296 124 V C -1.669 174.482 176.094 0.095 0.000 1.250 124 V CA -0.546 61.780 62.300 0.044 0.000 0.939 124 V CB 2.288 34.026 31.823 -0.142 0.000 1.062 124 V HN 0.134 nan 8.190 nan 0.000 0.433 125 V N 6.286 126.263 119.914 0.105 0.000 2.448 125 V HA 1.005 5.124 4.120 -0.000 0.000 0.295 125 V C 0.353 176.534 176.094 0.146 0.000 1.025 125 V CA 0.393 62.767 62.300 0.123 0.000 0.859 125 V CB 1.278 33.158 31.823 0.095 0.000 0.988 125 V HN 1.353 nan 8.190 nan 0.000 0.431 126 A N 4.184 127.107 122.820 0.171 0.000 2.594 126 A HA 0.924 5.243 4.320 -0.000 0.000 0.291 126 A C -1.441 176.254 177.584 0.185 0.000 1.105 126 A CA -0.603 51.552 52.037 0.196 0.000 0.694 126 A CB 2.193 21.288 19.000 0.157 0.000 1.291 126 A HN 0.603 nan 8.150 nan 0.000 0.410 127 V N 1.678 121.719 119.914 0.211 0.000 2.378 127 V HA 0.394 4.514 4.120 -0.000 0.000 0.288 127 V C -0.311 175.712 176.094 -0.118 0.000 1.016 127 V CA -0.356 61.973 62.300 0.047 0.000 0.840 127 V CB 1.074 32.985 31.823 0.147 0.000 0.994 127 V HN 0.906 nan 8.190 nan 0.000 0.431 128 E N 3.871 123.901 120.200 -0.283 0.000 2.222 128 E HA 0.607 4.957 4.350 -0.000 0.000 0.272 128 E C -1.557 174.603 176.600 -0.734 0.000 0.982 128 E CA -0.575 55.648 56.400 -0.295 0.000 0.842 128 E CB 2.160 31.801 29.700 -0.098 0.000 1.144 128 E HN 0.533 nan 8.360 nan 0.000 0.397 129 F N 1.826 121.643 119.950 -0.223 0.000 2.532 129 F HA 0.244 4.771 4.527 -0.000 0.000 0.365 129 F C -0.452 175.238 175.800 -0.185 0.000 1.112 129 F CA -0.905 56.881 58.000 -0.357 0.000 1.082 129 F CB 1.088 39.819 39.000 -0.447 0.000 1.319 129 F HN 0.150 nan 8.300 nan 0.000 0.457 130 D N 0.983 121.197 120.400 -0.310 0.000 2.193 130 D HA 0.254 4.893 4.640 -0.000 0.000 0.244 130 D C 0.988 177.102 176.300 -0.310 0.000 1.064 130 D CA -0.092 53.553 54.000 -0.592 0.000 0.845 130 D CB 2.015 41.791 40.800 -1.708 0.000 1.148 130 D HN 0.529 nan 8.370 nan 0.000 0.464 131 T N -2.043 112.388 114.554 -0.205 0.000 3.044 131 T HA 0.102 4.452 4.350 -0.000 0.000 0.260 131 T C 0.508 175.175 174.700 -0.056 0.000 1.019 131 T CA -0.691 61.303 62.100 -0.176 0.000 0.921 131 T CB -0.247 68.500 68.868 -0.203 0.000 1.053 131 T HN 0.466 nan 8.240 nan 0.000 0.533 132 W N 1.563 122.841 121.300 -0.036 0.000 2.129 132 W HA 0.643 5.303 4.660 -0.000 0.000 0.349 132 W C 0.177 176.706 176.519 0.016 0.000 1.279 132 W CA -0.228 57.087 57.345 -0.051 0.000 1.306 132 W CB 0.164 29.536 29.460 -0.147 0.000 1.140 132 W HN 0.094 nan 8.180 nan 0.000 0.613 133 T N 1.712 116.502 114.554 0.393 0.000 3.823 133 T HA 0.146 4.496 4.350 -0.000 0.000 0.261 133 T C -0.503 174.353 174.700 0.260 0.000 0.983 133 T CA -0.722 61.559 62.100 0.303 0.000 1.151 133 T CB -1.011 67.972 68.868 0.192 0.000 1.062 133 T HN 0.581 nan 8.240 nan 0.000 0.542 134 N N 3.233 122.110 118.700 0.295 0.000 2.439 134 N HA 0.254 4.994 4.740 -0.000 0.000 0.243 134 N C -0.817 174.799 175.510 0.178 0.000 1.088 134 N CA -2.067 51.057 53.050 0.123 0.000 0.940 134 N CB 1.485 39.907 38.487 -0.108 0.000 1.180 134 N HN 0.068 nan 8.380 nan 0.000 0.505 135 P HA -0.146 nan 4.420 nan 0.000 0.219 135 P C -0.090 177.279 177.300 0.115 0.000 1.146 135 P CA 1.272 64.444 63.100 0.120 0.000 0.808 135 P CB 0.221 31.974 31.700 0.089 0.000 0.779 136 N N -1.846 116.927 118.700 0.121 0.000 2.521 136 N HA 0.017 4.757 4.740 -0.000 0.000 0.188 136 N C 0.199 175.801 175.510 0.154 0.000 1.146 136 N CA -0.237 52.878 53.050 0.109 0.000 0.893 136 N CB -0.193 38.351 38.487 0.095 0.000 0.975 136 N HN 0.108 nan 8.380 nan 0.000 0.451 137 F N 2.224 122.161 119.950 -0.022 0.000 2.399 137 F HA 0.335 4.862 4.527 -0.000 0.000 0.328 137 F C -1.835 173.961 175.800 -0.008 0.000 1.084 137 F CA -2.731 55.241 58.000 -0.047 0.000 1.053 137 F CB 0.746 39.684 39.000 -0.103 0.000 1.209 137 F HN -0.109 nan 8.300 nan 0.000 0.502 138 P HA 0.124 nan 4.420 nan 0.000 0.261 138 P C -0.423 176.893 177.300 0.027 0.000 1.183 138 P CA 0.262 63.277 63.100 -0.143 0.000 0.761 138 P CB -0.032 31.505 31.700 -0.272 0.000 0.785 139 E N 6.250 126.442 120.200 -0.013 0.000 3.056 139 E HA 0.018 4.368 4.350 -0.000 0.000 0.275 139 E C -0.709 175.779 176.600 -0.187 0.000 1.468 139 E CA -0.320 56.040 56.400 -0.068 0.000 1.219 139 E CB -2.174 27.459 29.700 -0.112 0.000 1.119 139 E HN 0.496 nan 8.360 nan 0.000 0.710 140 P HA -0.304 nan 4.420 nan 0.000 0.221 140 P C 1.087 177.992 177.300 -0.657 0.000 1.151 140 P CA 3.490 66.171 63.100 -0.699 0.000 0.843 140 P CB -0.334 30.636 31.700 -1.217 0.000 0.778 141 S N -2.905 112.579 115.700 -0.361 0.000 2.857 141 S HA -0.189 4.281 4.470 -0.000 0.000 0.268 141 S C 0.351 174.953 174.600 0.003 0.000 1.297 141 S CA 1.199 59.348 58.200 -0.085 0.000 1.280 141 S CB -2.682 60.503 63.200 -0.025 0.000 1.562 141 S HN 0.555 nan 8.310 nan 0.000 0.661 142 Y N -0.751 119.602 120.300 0.088 0.000 2.630 142 Y HA 0.830 5.379 4.550 -0.000 0.000 0.337 142 Y C 0.134 176.123 175.900 0.149 0.000 1.051 142 Y CA -2.484 55.676 58.100 0.101 0.000 1.121 142 Y CB 0.453 38.960 38.460 0.078 0.000 1.299 142 Y HN 0.219 nan 8.280 nan 0.000 0.498 143 R N 2.744 123.472 120.500 0.380 0.000 2.522 143 R HA 0.178 4.518 4.340 -0.000 0.000 0.284 143 R C -0.413 176.151 176.300 0.440 0.000 1.032 143 R CA 0.440 56.666 56.100 0.209 0.000 1.049 143 R CB -0.237 30.062 30.300 -0.003 0.000 0.956 143 R HN 0.982 nan 8.270 nan 0.000 0.422 144 H N 0.823 120.014 119.070 0.201 0.000 2.948 144 H HA 0.372 4.928 4.556 -0.000 0.000 0.315 144 H C -1.053 174.301 175.328 0.044 0.000 1.360 144 H CA -0.961 55.228 56.048 0.235 0.000 1.125 144 H CB 0.977 30.881 29.762 0.237 0.000 1.844 144 H HN 0.344 nan 8.280 nan 0.000 0.529 145 I N 0.635 121.159 120.570 -0.076 0.000 2.412 145 I HA 0.614 4.783 4.170 -0.000 0.000 0.296 145 I C 0.399 176.446 176.117 -0.117 0.000 0.987 145 I CA -0.466 60.614 61.300 -0.367 0.000 1.180 145 I CB 1.935 39.677 38.000 -0.429 0.000 1.340 145 I HN 0.800 nan 8.210 nan 0.000 0.455 146 G N 5.815 114.486 108.800 -0.215 0.000 2.704 146 G HA2 0.701 4.660 3.960 -0.000 0.000 0.293 146 G HA3 0.701 4.660 3.960 -0.000 0.000 0.293 146 G C -1.344 173.512 174.900 -0.073 0.000 1.421 146 G CA -0.542 44.541 45.100 -0.028 0.000 0.870 146 G HN 0.431 nan 8.290 nan 0.000 0.492 147 I N 1.169 121.729 120.570 -0.017 0.000 2.354 147 I HA 0.313 4.483 4.170 -0.000 0.000 0.292 147 I C -0.831 175.305 176.117 0.032 0.000 0.989 147 I CA -0.809 60.499 61.300 0.013 0.000 1.188 147 I CB 1.945 39.959 38.000 0.023 0.000 1.342 147 I HN 0.286 nan 8.210 nan 0.000 0.457 148 N N 4.883 123.638 118.700 0.093 0.000 2.284 148 N HA 0.559 5.299 4.740 -0.000 0.000 0.300 148 N C -1.229 174.374 175.510 0.155 0.000 1.047 148 N CA -0.496 52.635 53.050 0.134 0.000 0.821 148 N CB 2.628 41.260 38.487 0.241 0.000 1.337 148 N HN 0.175 nan 8.380 nan 0.000 0.482 149 V N 2.529 122.519 119.914 0.127 0.000 2.340 149 V HA 0.358 4.478 4.120 -0.000 0.000 0.277 149 V C 0.095 176.274 176.094 0.142 0.000 1.017 149 V CA -0.889 61.485 62.300 0.123 0.000 0.820 149 V CB 0.668 32.538 31.823 0.078 0.000 1.028 149 V HN 0.773 nan 8.190 nan 0.000 0.436 150 N N 1.527 120.360 118.700 0.222 0.000 2.681 150 N HA -0.195 4.544 4.740 -0.000 0.000 0.250 150 N C 0.140 175.775 175.510 0.210 0.000 1.133 150 N CA 1.675 54.880 53.050 0.259 0.000 0.732 150 N CB -0.396 38.177 38.487 0.144 0.000 1.107 150 N HN 0.814 nan 8.380 nan 0.000 0.559 151 S N -0.969 114.796 115.700 0.109 0.000 2.570 151 S HA 0.549 5.019 4.470 -0.000 0.000 0.270 151 S C 0.355 174.650 174.600 -0.508 0.000 1.149 151 S CA -0.712 57.349 58.200 -0.232 0.000 0.837 151 S CB 1.396 64.524 63.200 -0.119 0.000 1.124 151 S HN 0.031 nan 8.310 nan 0.000 0.465 152 I N 3.436 123.579 120.570 -0.712 0.000 3.578 152 I HA 0.365 4.534 4.170 -0.000 0.000 0.295 152 I C 0.359 176.380 176.117 -0.161 0.000 1.280 152 I CA 0.487 61.477 61.300 -0.516 0.000 1.347 152 I CB 0.470 38.182 38.000 -0.480 0.000 1.051 152 I HN 0.399 nan 8.210 nan 0.000 0.460 153 V N 1.516 121.330 119.914 -0.168 0.000 2.333 153 V HA 0.432 4.552 4.120 -0.000 0.000 0.274 153 V C 0.218 176.282 176.094 -0.051 0.000 1.028 153 V CA -0.370 61.873 62.300 -0.094 0.000 0.851 153 V CB 0.580 32.331 31.823 -0.120 0.000 1.000 153 V HN 0.268 nan 8.190 nan 0.000 0.456 154 S N 4.976 120.668 115.700 -0.013 0.000 2.562 154 S HA 0.126 4.596 4.470 -0.000 0.000 0.281 154 S C 1.268 175.819 174.600 -0.081 0.000 1.333 154 S CA 0.045 58.233 58.200 -0.019 0.000 1.052 154 S CB 1.544 64.756 63.200 0.019 0.000 0.884 154 S HN 1.173 nan 8.310 nan 0.000 0.506 155 V N -0.093 119.736 119.914 -0.141 0.000 2.719 155 V HA 0.396 4.516 4.120 -0.000 0.000 0.252 155 V C 0.658 176.530 176.094 -0.370 0.000 1.065 155 V CA 1.003 63.136 62.300 -0.278 0.000 1.086 155 V CB -1.083 30.478 31.823 -0.437 0.000 0.700 155 V HN 0.843 nan 8.190 nan 0.000 0.467 156 A N -0.629 122.031 122.820 -0.267 0.000 2.455 156 A HA 0.755 5.075 4.320 -0.000 0.000 0.300 156 A C -0.437 177.135 177.584 -0.020 0.000 1.040 156 A CA 0.175 52.140 52.037 -0.121 0.000 0.697 156 A CB 1.928 20.884 19.000 -0.073 0.000 1.265 156 A HN 0.339 nan 8.150 nan 0.000 0.407 157 T N 0.219 114.791 114.554 0.030 0.000 2.909 157 T HA 0.685 5.034 4.350 -0.000 0.000 0.299 157 T C -1.488 173.295 174.700 0.138 0.000 1.073 157 T CA -0.410 61.737 62.100 0.078 0.000 0.999 157 T CB 1.410 70.274 68.868 -0.008 0.000 1.098 157 T HN 1.114 nan 8.240 nan 0.000 0.477 158 K N 3.407 123.920 120.400 0.189 0.000 2.507 158 K HA 0.505 4.825 4.320 -0.000 0.000 0.251 158 K C -0.521 176.255 176.600 0.293 0.000 0.943 158 K CA -0.857 55.560 56.287 0.217 0.000 0.794 158 K CB 1.597 34.209 32.500 0.187 0.000 1.188 158 K HN 0.919 nan 8.250 nan 0.000 0.428 159 R N 2.392 123.063 120.500 0.286 0.000 2.570 159 R HA 0.115 4.455 4.340 -0.000 0.000 0.277 159 R C -0.685 175.831 176.300 0.360 0.000 1.039 159 R CA -0.015 56.220 56.100 0.226 0.000 1.065 159 R CB 0.339 30.534 30.300 -0.175 0.000 0.964 159 R HN 0.677 nan 8.270 nan 0.000 0.428 160 W N 6.321 127.654 121.300 0.054 0.000 2.347 160 W HA 0.239 4.899 4.660 -0.000 0.000 0.321 160 W C -0.793 175.731 176.519 0.009 0.000 0.971 160 W CA -1.294 56.000 57.345 -0.084 0.000 1.508 160 W CB 0.118 29.456 29.460 -0.204 0.000 1.299 160 W HN 0.673 nan 8.180 nan 0.000 0.399 161 E N 3.064 123.450 120.200 0.309 0.000 2.534 161 E HA -0.149 4.200 4.350 -0.000 0.000 0.264 161 E C 0.770 177.306 176.600 -0.108 0.000 0.981 161 E CA 0.636 57.089 56.400 0.088 0.000 0.948 161 E CB 1.079 30.852 29.700 0.121 0.000 0.934 161 E HN 0.363 nan 8.360 nan 0.000 0.459 162 D N 1.401 121.763 120.400 -0.062 0.000 2.219 162 D HA -0.134 4.506 4.640 -0.000 0.000 0.205 162 D C 1.971 178.312 176.300 0.068 0.000 0.970 162 D CA 1.321 55.320 54.000 -0.001 0.000 0.851 162 D CB -0.158 40.803 40.800 0.268 0.000 0.943 162 D HN 0.427 nan 8.370 nan 0.000 0.488 163 S N 0.750 116.461 115.700 0.018 0.000 2.419 163 S HA -0.175 4.295 4.470 -0.000 0.000 0.235 163 S C 1.440 175.997 174.600 -0.071 0.000 1.019 163 S CA 1.126 59.327 58.200 0.002 0.000 0.982 163 S CB -0.026 63.162 63.200 -0.020 0.000 0.789 163 S HN 0.111 nan 8.310 nan 0.000 0.490 164 D N 1.416 121.698 120.400 -0.198 0.000 2.269 164 D HA 0.220 4.860 4.640 -0.000 0.000 0.220 164 D C 2.066 178.191 176.300 -0.291 0.000 0.962 164 D CA 0.713 54.455 54.000 -0.430 0.000 0.884 164 D CB -0.312 40.019 40.800 -0.782 0.000 1.023 164 D HN 0.395 nan 8.370 nan 0.000 0.484 165 I N 0.446 120.703 120.570 -0.523 0.000 2.194 165 I HA -0.276 3.894 4.170 -0.000 0.000 0.246 165 I C 1.345 177.100 176.117 -0.603 0.000 1.093 165 I CA 1.255 62.066 61.300 -0.816 0.000 1.355 165 I CB -0.206 36.959 38.000 -1.391 0.000 1.046 165 I HN -0.100 nan 8.210 nan 0.000 0.413 166 F N 0.503 120.325 119.950 -0.213 0.000 2.645 166 F HA 0.064 4.591 4.527 -0.000 0.000 0.300 166 F C 2.358 178.105 175.800 -0.087 0.000 1.115 166 F CA 0.155 58.071 58.000 -0.141 0.000 1.355 166 F CB -0.610 38.314 39.000 -0.127 0.000 1.026 166 F HN 0.032 nan 8.300 nan 0.000 0.536 167 S N -0.062 115.670 115.700 0.053 0.000 2.400 167 S HA -0.040 4.430 4.470 -0.000 0.000 0.232 167 S C 2.077 176.734 174.600 0.094 0.000 1.025 167 S CA 1.017 59.264 58.200 0.079 0.000 0.993 167 S CB -0.785 62.489 63.200 0.124 0.000 0.808 167 S HN 0.621 nan 8.310 nan 0.000 0.478 168 G N 0.890 109.702 108.800 0.019 0.000 2.147 168 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.244 168 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.244 168 G C -0.089 174.977 174.900 0.277 0.000 1.005 168 G CA 0.484 45.642 45.100 0.097 0.000 0.713 168 G HN 0.663 nan 8.290 nan 0.000 0.515 169 K N -0.756 119.737 120.400 0.156 0.000 2.306 169 K HA 0.699 5.019 4.320 -0.000 0.000 0.236 169 K C 0.321 177.017 176.600 0.161 0.000 1.013 169 K CA -1.144 55.291 56.287 0.246 0.000 0.857 169 K CB 1.680 34.313 32.500 0.221 0.000 1.214 169 K HN 0.130 nan 8.250 nan 0.000 0.449 170 I N 1.944 122.608 120.570 0.157 0.000 2.416 170 I HA 0.148 4.318 4.170 -0.000 0.000 0.288 170 I C 0.101 176.021 176.117 -0.329 0.000 1.051 170 I CA -0.227 61.087 61.300 0.024 0.000 1.375 170 I CB 1.190 39.231 38.000 0.068 0.000 1.407 170 I HN 0.568 nan 8.210 nan 0.000 0.516 171 A N 4.952 127.348 122.820 -0.707 0.000 2.312 171 A HA 0.738 5.057 4.320 -0.000 0.000 0.328 171 A C -0.175 176.906 177.584 -0.839 0.000 1.158 171 A CA -0.394 50.966 52.037 -1.128 0.000 0.821 171 A CB 0.892 18.860 19.000 -1.720 0.000 1.170 171 A HN 0.646 nan 8.150 nan 0.000 0.490 172 T N 1.624 115.820 114.554 -0.596 0.000 2.792 172 T HA 0.614 4.964 4.350 -0.000 0.000 0.280 172 T C -0.149 174.311 174.700 -0.399 0.000 0.990 172 T CA 0.040 61.908 62.100 -0.386 0.000 0.960 172 T CB 1.364 70.111 68.868 -0.201 0.000 0.939 172 T HN 1.050 nan 8.240 nan 0.000 0.439 173 A N 4.149 126.640 122.820 -0.548 0.000 2.288 173 A HA 0.725 5.045 4.320 -0.000 0.000 0.320 173 A C -0.061 177.213 177.584 -0.517 0.000 1.217 173 A CA -0.858 50.813 52.037 -0.610 0.000 0.840 173 A CB 0.643 18.917 19.000 -1.209 0.000 1.179 173 A HN 0.797 nan 8.150 nan 0.000 0.504 174 R N 2.438 122.799 120.500 -0.231 0.000 2.409 174 R HA 0.564 4.904 4.340 -0.000 0.000 0.313 174 R C -1.457 174.779 176.300 -0.107 0.000 0.953 174 R CA -0.279 55.712 56.100 -0.182 0.000 0.849 174 R CB 1.682 32.005 30.300 0.038 0.000 1.171 174 R HN 0.675 nan 8.270 nan 0.000 0.458 175 I N 2.267 122.704 120.570 -0.221 0.000 2.418 175 I HA 0.261 4.431 4.170 -0.000 0.000 0.287 175 I C -0.020 176.055 176.117 -0.069 0.000 1.008 175 I CA -0.511 60.756 61.300 -0.055 0.000 1.104 175 I CB 2.023 40.034 38.000 0.019 0.000 1.264 175 I HN 0.612 nan 8.210 nan 0.000 0.438 176 S N 5.341 121.061 115.700 0.034 0.000 2.566 176 S HA 0.667 5.137 4.470 -0.000 0.000 0.298 176 S C -1.257 173.269 174.600 -0.123 0.000 1.083 176 S CA -0.735 57.464 58.200 -0.002 0.000 0.978 176 S CB 2.287 65.575 63.200 0.147 0.000 1.073 176 S HN 0.502 nan 8.310 nan 0.000 0.491 177 Y N 1.385 121.333 120.300 -0.586 0.000 2.354 177 Y HA 0.475 5.024 4.550 -0.000 0.000 0.330 177 Y C -1.442 174.242 175.900 -0.361 0.000 1.011 177 Y CA -1.059 56.688 58.100 -0.589 0.000 1.099 177 Y CB 1.673 39.424 38.460 -1.182 0.000 1.179 177 Y HN 0.862 nan 8.280 nan 0.000 0.442 178 D N 3.874 123.837 120.400 -0.728 0.000 2.428 178 D HA 0.246 4.885 4.640 -0.000 0.000 0.221 178 D C 1.011 176.816 176.300 -0.826 0.000 1.123 178 D CA 0.062 53.730 54.000 -0.554 0.000 0.869 178 D CB 1.034 41.643 40.800 -0.318 0.000 1.032 178 D HN 0.893 nan 8.370 nan 0.000 0.506 179 G N 2.430 110.846 108.800 -0.639 0.000 2.916 179 G HA2 -0.132 3.827 3.960 -0.000 0.000 0.205 179 G HA3 -0.132 3.827 3.960 -0.000 0.000 0.205 179 G C 1.095 175.890 174.900 -0.175 0.000 1.163 179 G CA 0.560 45.428 45.100 -0.386 0.000 0.821 179 G HN 0.466 nan 8.290 nan 0.000 0.515 180 S N -0.208 115.374 115.700 -0.197 0.000 2.655 180 S HA 0.345 4.815 4.470 -0.000 0.000 0.231 180 S C 2.449 176.983 174.600 -0.109 0.000 1.044 180 S CA 1.109 59.246 58.200 -0.106 0.000 0.910 180 S CB -0.208 62.940 63.200 -0.087 0.000 0.833 180 S HN 0.347 nan 8.310 nan 0.000 0.581 181 A N 0.567 123.300 122.820 -0.145 0.000 2.208 181 A HA 0.315 4.635 4.320 -0.000 0.000 0.209 181 A C 0.441 177.951 177.584 -0.122 0.000 1.161 181 A CA 0.615 52.584 52.037 -0.114 0.000 0.782 181 A CB -0.663 18.271 19.000 -0.110 0.000 0.816 181 A HN 0.711 nan 8.150 nan 0.000 0.477 182 E N -0.907 119.167 120.200 -0.210 0.000 2.228 182 E HA -0.186 4.163 4.350 -0.000 0.000 0.213 182 E C -0.861 175.722 176.600 -0.028 0.000 1.282 182 E CA 0.581 56.884 56.400 -0.162 0.000 0.707 182 E CB -1.482 28.239 29.700 0.036 0.000 1.150 182 E HN 0.689 nan 8.360 nan 0.000 0.362 183 I N 1.256 121.731 120.570 -0.159 0.000 2.436 183 I HA 0.368 4.537 4.170 -0.000 0.000 0.289 183 I C 0.027 176.208 176.117 0.106 0.000 1.010 183 I CA -0.803 60.502 61.300 0.007 0.000 1.098 183 I CB 1.492 39.464 38.000 -0.046 0.000 1.266 183 I HN 0.100 nan 8.210 nan 0.000 0.434 184 L N 6.029 127.411 121.223 0.266 0.000 2.287 184 L HA 0.544 4.884 4.340 -0.000 0.000 0.287 184 L C -0.669 176.301 176.870 0.167 0.000 1.022 184 L CA -0.004 55.010 54.840 0.291 0.000 0.814 184 L CB 1.537 43.774 42.059 0.297 0.000 1.217 184 L HN 0.613 nan 8.230 nan 0.000 0.420 185 T N 3.585 118.211 114.554 0.119 0.000 2.856 185 T HA 0.570 4.920 4.350 -0.000 0.000 0.283 185 T C -0.719 174.043 174.700 0.103 0.000 1.008 185 T CA -0.391 61.768 62.100 0.098 0.000 0.997 185 T CB 2.198 71.108 68.868 0.070 0.000 0.992 185 T HN 0.277 nan 8.240 nan 0.000 0.454 186 V N 3.051 123.024 119.914 0.098 0.000 2.531 186 V HA 0.538 4.658 4.120 -0.000 0.000 0.301 186 V C -0.658 175.497 176.094 0.102 0.000 1.034 186 V CA -0.736 61.623 62.300 0.097 0.000 0.865 186 V CB 1.915 33.782 31.823 0.073 0.000 0.995 186 V HN 0.718 nan 8.190 nan 0.000 0.424 187 V N 6.027 125.999 119.914 0.097 0.000 2.487 187 V HA 0.498 4.618 4.120 -0.000 0.000 0.298 187 V C -0.395 175.757 176.094 0.095 0.000 1.028 187 V CA -0.541 61.823 62.300 0.106 0.000 0.860 187 V CB 1.992 33.868 31.823 0.088 0.000 0.991 187 V HN 0.689 nan 8.190 nan 0.000 0.427 188 L N 4.104 125.425 121.223 0.163 0.000 2.305 188 L HA 0.643 4.983 4.340 -0.000 0.000 0.284 188 L C -0.252 176.750 176.870 0.220 0.000 1.013 188 L CA 0.147 55.064 54.840 0.128 0.000 0.819 188 L CB 1.810 43.941 42.059 0.119 0.000 1.227 188 L HN 0.705 nan 8.230 nan 0.000 0.417 189 S N 3.264 118.990 115.700 0.043 0.000 2.532 189 S HA 0.676 5.145 4.470 -0.000 0.000 0.301 189 S C -1.388 173.181 174.600 -0.051 0.000 1.083 189 S CA -0.352 57.903 58.200 0.091 0.000 1.025 189 S CB 1.619 64.833 63.200 0.024 0.000 1.056 189 S HN 0.391 nan 8.310 nan 0.000 0.494 190 Y N 1.977 122.304 120.300 0.045 0.000 2.462 190 Y HA 0.377 4.927 4.550 -0.000 0.000 0.346 190 Y C -1.631 174.286 175.900 0.028 0.000 0.976 190 Y CA -2.007 56.114 58.100 0.035 0.000 1.044 190 Y CB 1.436 39.947 38.460 0.085 0.000 1.230 190 Y HN 0.436 nan 8.280 nan 0.000 0.455 191 P HA -0.155 nan 4.420 nan 0.000 0.221 191 P C 0.864 178.230 177.300 0.109 0.000 1.145 191 P CA 2.059 65.216 63.100 0.095 0.000 0.795 191 P CB -0.121 31.623 31.700 0.075 0.000 0.775 192 D N -0.492 120.001 120.400 0.155 0.000 2.265 192 D HA -0.027 4.612 4.640 -0.000 0.000 0.208 192 D C 1.854 178.200 176.300 0.078 0.000 0.977 192 D CA 1.815 55.880 54.000 0.107 0.000 0.871 192 D CB -0.835 40.026 40.800 0.102 0.000 0.925 192 D HN 0.333 nan 8.370 nan 0.000 0.485 193 G N -0.709 108.149 108.800 0.096 0.000 2.339 193 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.209 193 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.209 193 G C 0.991 175.926 174.900 0.059 0.000 1.015 193 G CA 0.687 45.824 45.100 0.062 0.000 0.635 193 G HN 1.639 nan 8.290 nan 0.000 0.499 194 S N 1.658 117.392 115.700 0.057 0.000 2.544 194 S HA 0.486 4.956 4.470 -0.000 0.000 0.290 194 S C -0.559 174.085 174.600 0.073 0.000 1.276 194 S CA 0.559 58.759 58.200 -0.001 0.000 1.075 194 S CB 1.471 64.636 63.200 -0.059 0.000 0.849 194 S HN 0.383 nan 8.310 nan 0.000 0.494 195 D N 1.044 121.417 120.400 -0.046 0.000 2.547 195 D HA 0.506 5.146 4.640 -0.000 0.000 0.231 195 D C -1.286 174.935 176.300 -0.133 0.000 1.099 195 D CA -0.333 53.695 54.000 0.047 0.000 0.901 195 D CB 1.092 41.927 40.800 0.058 0.000 1.478 195 D HN 0.620 nan 8.370 nan 0.000 0.471 196 Y N 0.286 120.641 120.300 0.093 0.000 2.338 196 Y HA 0.521 5.071 4.550 -0.000 0.000 0.333 196 Y C -0.442 175.492 175.900 0.056 0.000 0.968 196 Y CA -0.876 57.267 58.100 0.072 0.000 1.123 196 Y CB 1.286 39.786 38.460 0.067 0.000 1.165 196 Y HN 0.081 nan 8.280 nan 0.000 0.452 197 I N 4.887 125.557 120.570 0.166 0.000 2.406 197 I HA 0.434 4.604 4.170 -0.000 0.000 0.290 197 I C -1.195 174.992 176.117 0.117 0.000 0.999 197 I CA -0.630 60.742 61.300 0.120 0.000 1.124 197 I CB 1.640 39.685 38.000 0.074 0.000 1.289 197 I HN 0.395 nan 8.210 nan 0.000 0.441 198 L N 5.921 127.208 121.223 0.108 0.000 2.439 198 L HA 0.758 5.098 4.340 -0.000 0.000 0.270 198 L C -0.901 176.031 176.870 0.104 0.000 0.972 198 L CA 0.215 55.116 54.840 0.102 0.000 0.836 198 L CB 1.769 43.879 42.059 0.086 0.000 1.255 198 L HN 0.569 nan 8.230 nan 0.000 0.404 199 S N 3.981 119.749 115.700 0.114 0.000 2.548 199 S HA 0.784 5.254 4.470 -0.000 0.000 0.286 199 S C -1.502 173.206 174.600 0.180 0.000 1.098 199 S CA -0.560 57.712 58.200 0.121 0.000 0.930 199 S CB 1.655 64.898 63.200 0.072 0.000 1.070 199 S HN 0.772 nan 8.310 nan 0.000 0.480 200 H N 0.333 119.443 119.070 0.068 0.000 3.024 200 H HA 0.321 4.876 4.556 -0.000 0.000 0.324 200 H C -1.288 174.092 175.328 0.086 0.000 1.347 200 H CA -0.422 55.666 56.048 0.067 0.000 1.182 200 H CB 1.411 31.212 29.762 0.065 0.000 1.889 200 H HN 0.625 nan 8.280 nan 0.000 0.528 201 S N 1.440 117.105 115.700 -0.057 0.000 2.548 201 S HA 0.444 4.914 4.470 -0.000 0.000 0.277 201 S C -0.190 174.587 174.600 0.296 0.000 1.315 201 S CA -0.596 57.661 58.200 0.095 0.000 1.050 201 S CB 1.025 64.191 63.200 -0.056 0.000 0.918 201 S HN 0.344 nan 8.310 nan 0.000 0.497 202 V N 0.873 120.945 119.914 0.263 0.000 2.777 202 V HA 0.531 4.651 4.120 -0.000 0.000 0.306 202 V C -0.241 175.979 176.094 0.211 0.000 1.112 202 V CA -0.872 61.561 62.300 0.222 0.000 0.917 202 V CB 1.876 33.808 31.823 0.182 0.000 1.018 202 V HN 0.955 nan 8.190 nan 0.000 0.426 203 D N 4.743 125.212 120.400 0.115 0.000 2.467 203 D HA 0.470 5.110 4.640 -0.000 0.000 0.220 203 D C 0.843 177.144 176.300 0.002 0.000 1.103 203 D CA -0.547 53.494 54.000 0.068 0.000 0.886 203 D CB 1.233 42.040 40.800 0.011 0.000 1.025 203 D HN 0.447 nan 8.370 nan 0.000 0.514 204 M N 0.998 120.611 119.600 0.022 0.000 2.296 204 M HA -0.028 4.451 4.480 -0.000 0.000 0.265 204 M C 2.919 179.078 176.300 -0.235 0.000 1.064 204 M CA 1.461 56.733 55.300 -0.047 0.000 1.109 204 M CB -0.969 31.650 32.600 0.031 0.000 1.396 204 M HN 0.701 nan 8.290 nan 0.000 0.430 205 R N 0.623 120.877 120.500 -0.412 0.000 2.090 205 R HA -0.070 4.270 4.340 -0.000 0.000 0.228 205 R C 1.780 177.612 176.300 -0.780 0.000 1.110 205 R CA 1.472 56.948 56.100 -1.040 0.000 0.973 205 R CB -1.318 28.508 30.300 -0.790 0.000 0.869 205 R HN 0.646 nan 8.270 nan 0.000 0.440 206 Q N -0.015 119.572 119.800 -0.355 0.000 2.398 206 Q HA 0.123 4.462 4.340 -0.000 0.000 0.204 206 Q C 0.920 176.866 176.000 -0.090 0.000 0.932 206 Q CA 0.839 56.526 55.803 -0.195 0.000 0.916 206 Q CB 0.578 29.252 28.738 -0.108 0.000 1.024 206 Q HN 0.555 nan 8.270 nan 0.000 0.504 207 N N -0.515 118.146 118.700 -0.066 0.000 2.294 207 N HA 0.181 4.921 4.740 -0.000 0.000 0.186 207 N C -0.021 175.523 175.510 0.057 0.000 1.107 207 N CA 0.419 53.476 53.050 0.011 0.000 0.884 207 N CB 1.306 39.811 38.487 0.029 0.000 1.030 207 N HN 0.101 nan 8.380 nan 0.000 0.482 208 L N 1.199 122.467 121.223 0.075 0.000 2.350 208 L HA 0.530 4.870 4.340 -0.000 0.000 0.260 208 L C -2.367 174.731 176.870 0.380 0.000 1.015 208 L CA -1.916 53.031 54.840 0.179 0.000 0.821 208 L CB 2.691 44.852 42.059 0.169 0.000 1.370 208 L HN -0.195 nan 8.230 nan 0.000 0.416 209 P HA 0.118 nan 4.420 nan 0.000 0.275 209 P C -0.138 177.406 177.300 0.406 0.000 1.266 209 P CA -0.245 63.087 63.100 0.386 0.000 0.793 209 P CB 0.997 32.792 31.700 0.159 0.000 1.074 210 E N -0.579 119.512 120.200 -0.182 0.000 2.110 210 E HA -0.049 4.301 4.350 -0.000 0.000 0.193 210 E C 0.289 176.771 176.600 -0.196 0.000 0.988 210 E CA 1.142 57.121 56.400 -0.702 0.000 0.804 210 E CB -0.076 29.114 29.700 -0.850 0.000 0.745 210 E HN 0.348 nan 8.360 nan 0.000 0.458 211 S N 0.367 116.016 115.700 -0.086 0.000 2.451 211 S HA 0.400 4.870 4.470 -0.000 0.000 0.301 211 S C -0.262 174.349 174.600 0.018 0.000 1.116 211 S CA -0.805 57.381 58.200 -0.024 0.000 1.093 211 S CB 1.826 65.002 63.200 -0.041 0.000 1.017 211 S HN 0.148 nan 8.310 nan 0.000 0.482 212 V N 1.499 121.425 119.914 0.019 0.000 3.158 212 V HA 0.838 4.957 4.120 -0.000 0.000 0.311 212 V C -1.104 174.961 176.094 -0.048 0.000 1.181 212 V CA -1.298 61.000 62.300 -0.004 0.000 1.054 212 V CB 2.006 33.830 31.823 0.001 0.000 1.085 212 V HN 0.608 nan 8.190 nan 0.000 0.446 213 R N 0.475 120.916 120.500 -0.098 0.000 2.599 213 R HA 0.799 5.139 4.340 -0.000 0.000 0.295 213 R C -0.789 175.339 176.300 -0.286 0.000 0.963 213 R CA -0.239 55.776 56.100 -0.141 0.000 0.883 213 R CB 1.883 32.112 30.300 -0.118 0.000 1.171 213 R HN 1.171 nan 8.270 nan 0.000 0.450 214 V N 0.507 120.239 119.914 -0.304 0.000 2.532 214 V HA 1.042 5.161 4.120 -0.000 0.000 0.295 214 V C 0.181 176.074 176.094 -0.335 0.000 1.041 214 V CA -0.238 61.789 62.300 -0.455 0.000 0.926 214 V CB 1.372 32.961 31.823 -0.390 0.000 0.992 214 V HN 0.771 nan 8.190 nan 0.000 0.457 215 G N 2.803 111.108 108.800 -0.826 0.000 2.682 215 G HA2 0.740 4.700 3.960 -0.000 0.000 0.303 215 G HA3 0.740 4.700 3.960 -0.000 0.000 0.303 215 G C -1.686 172.801 174.900 -0.688 0.000 1.341 215 G CA -0.853 43.875 45.100 -0.621 0.000 0.784 215 G HN 0.854 nan 8.290 nan 0.000 0.497 216 I N 0.666 121.009 120.570 -0.378 0.000 2.686 216 I HA 0.601 4.771 4.170 -0.000 0.000 0.295 216 I C -0.227 175.865 176.117 -0.041 0.000 1.114 216 I CA -0.841 60.294 61.300 -0.276 0.000 1.038 216 I CB 2.602 40.142 38.000 -0.766 0.000 1.238 216 I HN 0.741 nan 8.210 nan 0.000 0.420 217 S N 3.553 119.232 115.700 -0.035 0.000 2.618 217 S HA 0.985 5.454 4.470 -0.000 0.000 0.277 217 S C -0.994 173.535 174.600 -0.118 0.000 1.138 217 S CA -0.665 57.477 58.200 -0.098 0.000 0.844 217 S CB 2.558 65.639 63.200 -0.199 0.000 1.127 217 S HN 0.952 nan 8.310 nan 0.000 0.474 218 A N 0.753 123.505 122.820 -0.112 0.000 2.593 218 A HA 0.995 5.315 4.320 -0.000 0.000 0.290 218 A C -0.468 177.073 177.584 -0.072 0.000 1.126 218 A CA -0.344 51.637 52.037 -0.094 0.000 0.695 218 A CB 1.321 20.244 19.000 -0.128 0.000 1.290 218 A HN 2.251 nan 8.150 nan 0.000 0.414 219 S N -0.817 114.851 115.700 -0.054 0.000 2.565 219 S HA 0.856 5.326 4.470 -0.000 0.000 0.269 219 S C -0.590 173.959 174.600 -0.085 0.000 1.153 219 S CA 0.085 58.255 58.200 -0.050 0.000 0.835 219 S CB 1.304 64.500 63.200 -0.007 0.000 1.122 219 S HN 2.071 nan 8.310 nan 0.000 0.462 220 T N -1.305 113.170 114.554 -0.132 0.000 2.916 220 T HA 0.883 5.233 4.350 -0.000 0.000 0.292 220 T C 0.549 174.984 174.700 -0.442 0.000 1.055 220 T CA -0.267 61.690 62.100 -0.240 0.000 1.009 220 T CB 1.314 70.040 68.868 -0.237 0.000 1.118 220 T HN 1.163 nan 8.240 nan 0.000 0.497 221 G N 0.136 108.524 108.800 -0.687 0.000 3.434 221 G HA2 0.520 4.480 3.960 -0.000 0.000 0.197 221 G HA3 0.520 4.480 3.960 -0.000 0.000 0.197 221 G C 1.238 175.106 174.900 -1.720 0.000 1.559 221 G CA 0.206 44.433 45.100 -1.455 0.000 0.852 221 G HN 0.945 nan 8.290 nan 0.000 0.682 222 N N -0.046 117.963 118.700 -1.150 0.000 2.124 222 N HA -0.053 4.687 4.740 -0.000 0.000 0.189 222 N C 1.384 176.619 175.510 -0.458 0.000 1.050 222 N CA 1.187 53.891 53.050 -0.577 0.000 0.848 222 N CB -1.278 37.108 38.487 -0.169 0.000 1.027 222 N HN 0.457 nan 8.380 nan 0.000 0.435 223 N N 0.079 118.533 118.700 -0.411 0.000 2.239 223 N HA 0.095 4.835 4.740 -0.000 0.000 0.225 223 N C 0.128 175.280 175.510 -0.597 0.000 1.283 223 N CA 0.740 53.448 53.050 -0.570 0.000 0.868 223 N CB 0.523 38.759 38.487 -0.418 0.000 1.098 223 N HN 0.768 nan 8.380 nan 0.000 0.436 224 Q N -1.140 118.161 119.800 -0.832 0.000 2.089 224 Q HA 0.266 4.605 4.340 -0.000 0.000 0.248 224 Q C -0.470 175.341 176.000 -0.315 0.000 0.828 224 Q CA -0.128 55.397 55.803 -0.463 0.000 1.102 224 Q CB 0.282 28.819 28.738 -0.334 0.000 1.221 224 Q HN 0.641 nan 8.270 nan 0.000 0.455 225 F N 0.342 120.275 119.950 -0.028 0.000 2.797 225 F HA 0.209 4.736 4.527 -0.000 0.000 0.302 225 F C 0.308 176.118 175.800 0.017 0.000 1.130 225 F CA -0.173 57.833 58.000 0.009 0.000 1.387 225 F CB 0.273 39.291 39.000 0.029 0.000 1.107 225 F HN 0.097 nan 8.300 nan 0.000 0.577 226 L N -0.418 120.865 121.223 0.101 0.000 2.401 226 L HA 0.723 5.062 4.340 -0.000 0.000 0.266 226 L C -0.659 176.202 176.870 -0.015 0.000 0.991 226 L CA -0.155 54.718 54.840 0.055 0.000 0.818 226 L CB 2.211 44.282 42.059 0.020 0.000 1.321 226 L HN -0.143 nan 8.230 nan 0.000 0.413 227 T N 3.474 118.021 114.554 -0.012 0.000 2.921 227 T HA 0.655 5.005 4.350 -0.000 0.000 0.297 227 T C -1.184 173.406 174.700 -0.183 0.000 1.013 227 T CA -0.481 61.530 62.100 -0.149 0.000 0.990 227 T CB 1.760 70.547 68.868 -0.136 0.000 1.023 227 T HN 0.353 nan 8.240 nan 0.000 0.447 228 V N 3.516 123.243 119.914 -0.313 0.000 2.459 228 V HA 0.571 4.690 4.120 -0.000 0.000 0.295 228 V C -1.336 174.569 176.094 -0.314 0.000 1.029 228 V CA -0.840 61.353 62.300 -0.179 0.000 0.874 228 V CB 1.047 32.779 31.823 -0.151 0.000 0.985 228 V HN 0.841 nan 8.190 nan 0.000 0.438 229 Y N 4.142 124.530 120.300 0.147 0.000 2.409 229 Y HA 0.673 5.223 4.550 -0.000 0.000 0.343 229 Y C -0.354 175.637 175.900 0.152 0.000 0.973 229 Y CA -1.003 57.160 58.100 0.105 0.000 1.064 229 Y CB 1.820 40.356 38.460 0.127 0.000 1.207 229 Y HN 0.412 nan 8.280 nan 0.000 0.452 230 I N 4.040 124.722 120.570 0.186 0.000 2.328 230 I HA 0.170 4.340 4.170 -0.000 0.000 0.287 230 I C 0.219 176.523 176.117 0.312 0.000 1.012 230 I CA -0.122 61.301 61.300 0.206 0.000 1.195 230 I CB 1.113 39.087 38.000 -0.044 0.000 1.350 230 I HN 0.619 nan 8.210 nan 0.000 0.464 231 L N 4.078 125.533 121.223 0.386 0.000 2.270 231 L HA 0.155 4.495 4.340 -0.000 0.000 0.210 231 L C 0.805 177.954 176.870 0.464 0.000 1.104 231 L CA 0.700 55.761 54.840 0.369 0.000 0.804 231 L CB -0.660 41.544 42.059 0.242 0.000 0.937 231 L HN 0.750 nan 8.230 nan 0.000 0.450 232 S N -3.369 112.645 115.700 0.524 0.000 2.565 232 S HA 0.567 5.037 4.470 -0.000 0.000 0.269 232 S C -1.972 173.044 174.600 0.694 0.000 1.153 232 S CA -0.797 57.681 58.200 0.464 0.000 0.835 232 S CB 1.764 65.140 63.200 0.294 0.000 1.122 232 S HN 0.100 nan 8.310 nan 0.000 0.462 233 W N 2.809 124.377 121.300 0.447 0.000 3.423 233 W HA 0.551 5.211 4.660 -0.000 0.000 0.330 233 W C -1.242 175.563 176.519 0.476 0.000 1.102 233 W CA -0.688 56.986 57.345 0.549 0.000 1.261 233 W CB 1.212 31.096 29.460 0.706 0.000 1.283 233 W HN 1.113 nan 8.180 nan 0.000 0.447 234 R N 4.112 124.780 120.500 0.280 0.000 2.832 234 R HA 0.926 5.266 4.340 -0.000 0.000 0.271 234 R C -1.940 174.106 176.300 -0.424 0.000 0.996 234 R CA -0.776 55.255 56.100 -0.115 0.000 0.977 234 R CB 2.814 33.104 30.300 -0.017 0.000 1.168 234 R HN 0.362 nan 8.270 nan 0.000 0.482 235 F N 0.305 119.636 119.950 -1.031 0.000 2.665 235 F HA 0.511 5.038 4.527 -0.000 0.000 0.308 235 F C -1.699 173.670 175.800 -0.718 0.000 1.112 235 F CA -0.296 57.078 58.000 -1.044 0.000 0.972 235 F CB 2.642 40.520 39.000 -1.870 0.000 1.295 235 F HN 0.715 nan 8.300 nan 0.000 0.440 236 S N 3.721 118.769 115.700 -1.087 0.000 2.603 236 S HA 0.671 5.141 4.470 -0.000 0.000 0.274 236 S C -1.755 172.472 174.600 -0.622 0.000 1.168 236 S CA -0.334 57.500 58.200 -0.610 0.000 0.963 236 S CB 1.433 64.468 63.200 -0.274 0.000 1.078 236 S HN 0.956 nan 8.310 nan 0.000 0.477 237 S N 2.538 118.072 115.700 -0.275 0.000 2.548 237 S HA 0.789 5.259 4.470 -0.000 0.000 0.286 237 S C -1.172 173.464 174.600 0.059 0.000 1.098 237 S CA -0.445 57.743 58.200 -0.020 0.000 0.930 237 S CB 1.614 64.924 63.200 0.183 0.000 1.070 237 S HN 0.801 nan 8.310 nan 0.000 0.480 238 N N 2.978 121.738 118.700 0.101 0.000 2.369 238 N HA 0.639 5.379 4.740 -0.000 0.000 0.287 238 N C -1.488 174.091 175.510 0.114 0.000 1.067 238 N CA -0.508 52.591 53.050 0.082 0.000 0.888 238 N CB 1.548 40.058 38.487 0.038 0.000 1.616 238 N HN 0.655 nan 8.380 nan 0.000 0.482 239 L N 0.000 121.287 121.223 0.107 0.000 2.949 239 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 239 L CA 0.000 54.911 54.840 0.119 0.000 0.813 239 L CB 0.000 42.136 42.059 0.128 0.000 0.961 239 L HN 0.000 nan 8.230 nan 0.000 0.502